N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 496108
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(CCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN(C(=O)c1nnn(c1)CC1CCCNC1)C
• InChI: InChI=1S/C17H27N7O/c1-13-9-14(2)24(20-13)8-7-22(3)17(25)16-12-23(21-19-16)11-15-5-4-6-18-10-15/h9,12,15,18H,4-8,10-11H2,1-3H3
• InChIKey: GRRFOEURYRDKQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.823515
• LogD (pH = 7.4): -2.349768
• Log P: 0.41050088
• Molar Refractivity: 119.4274 cm^3
• Polarizability: 36.348476 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.24
• LOG S: -2.83
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6